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TitleApplication of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 9360-9370, Year 2018
Publish dateAug 27, 2018 (structure data deposition date)
AuthorsLee, P.S. / Lapointe, G. / Madera, A.M. / Simmons, R.L. / Xu, W. / Yifru, A. / Tjandra, M. / Karur, S. / Rico, A. / Thompson, K. ...Lee, P.S. / Lapointe, G. / Madera, A.M. / Simmons, R.L. / Xu, W. / Yifru, A. / Tjandra, M. / Karur, S. / Rico, A. / Thompson, K. / Bojkovic, J. / Xie, L. / Uehara, K. / Liu, A. / Shu, W. / Bellamacina, C. / McKenney, D. / Morris, L. / Tonn, G.R. / Osborne, C. / Benton, B.M. / McDowell, L. / Fu, J. / Sweeney, Z.K.
External linksJ. Med. Chem. / PubMed:30226381
MethodsX-ray diffraction
Resolution1.8 Å
Structure data

PDB-6mae:
CHAIN A. UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase PA-LPXC Complexed with (R)-3-((S)-3-(4-(cyclopropylethynyl)phenyl)-2-oxooxazolidin-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propenamide
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-JBA:
(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

Source
  • pseudomonas aeruginosa (strain atcc 15692 / dsm 22644 / cip 104116 / jcm 14847 / lmg 12228 / 1c / prs 101 / pao1) (bacteria)
KeywordsHYDROLASE / LPXC

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